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CAS 55401-12-2 Tetrabutylammonium Bis(maleonitriledithiolato)nickel(III) Complex molecular structure lightbox
CAS RN: 55401-12-2

Tetrabutylammonium Bis(maleonitriledithiolato)nickel(III) Complex

  • Product code: SSC-163300
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 55401-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

55401-12-2 / bis((Z)-1,2-dicyanoethene-1,2-dithiolate);nickel(3+);tetrabutylazanium

Standard CAS: 55401-12-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55401-12-2
Multi CAS
Yes
Molecular Formula
C24H36IN6S4
Molecular Weight
581.500000
Exact Mass
580.120698
InChI
InChI=1S/C16H36N.2C4H2N2S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*5-1-3(7)4(8)2-6;/h5-16H2,1-4H3;2*7-8H;/q+1;;;+3/p-4/b;2*4-3-;
InChIKey
JETKTJCVEPVWKF-QDMRRLORSA-J

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
8
Molar refractivity
145.32
TPSA
95.16

LogP / Solubility

WLOGP
5.68
MLOGP
5.04
XLogP3
5.68
Consensus LogP
5.47
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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